4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide

C24H31N3O4S — CID 4826708

IUPAC4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)18-11-13-20(14-12-18)31-16-6-10-23(28)26-19-7-4-8-21(17-19)32(29,30)27-22-9-5-15-25-22/h4,7-8,11-14,17H,5-6,9-10,15-16H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQJGVOIBKEFNNPX-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.25
Rot. Bonds8

About 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide

4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide (PubChem CID 4826708) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
PubChem CID4826708
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIInChI=1S/C24H31N3O4S/c1-24(2,3)18-11-13-20(14-12-18)31-16-6-10-23(28)26-19-7-4-8-21(17-19)32(29,30)27-22-9-5-15-25-22/h4,7-8,11-14,17H,5-6,9-10,15-16H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyQJGVOIBKEFNNPX-UHFFFAOYSA-N
XLogP4.25
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(methylamino)butanamide
CID 119676774
3-(4-methoxyphenyl)sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 29283119
[2-(tert-butylamino)-2-oxoethyl]-[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 8767360
ethyl 4-oxo-4-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9086897
4-prop-2-enoxy-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]benzamide
CID 55577334
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methylbut-2-enamide
CID 30877296
4-(4-tert-butylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 18229409
5-tert-butyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-methylbenzenesulfonamide
CID 3500125
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-(trifluoromethyl)benzamide
CID 4790576
2-[(2-phenoxyacetyl)amino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 24645838
[2-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717433
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide (CID 4826708) is 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide?
The InChIKey is QJGVOIBKEFNNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-24(2,3)18-11-13-20(14-12-18)31-16-6-10-23(28)26-19-7-4-8-21(17-19)32(29,30)27-22-9-5-15-25-22/h4,7-8,11-14,17H,5-6,9-10,15-16H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide?
4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide has a molecular weight of 457.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 4826708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).